#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/30/07/4300749.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4300749 _journal_name_full 'Inorganic Chemistry' _journal_year 2006 _chemical_formula_sum 'C24 H17 Cu2 I2 N3' _chemical_formula_weight 728.29 _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.1569(11) _cell_length_b 31.760(4) _cell_length_c 8.2462(9) _cell_angle_alpha 90.00 _cell_angle_beta 99.380(3) _cell_angle_gamma 90.00 _cell_volume 2366.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 2.044 _diffrn_ambient_temperature 173(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I2 I 0.50394(6) 0.055268(16) 0.88063(6) 0.01780(14) Uani 1 1 d . . . I1 I -0.56123(6) -0.061775(16) 0.58758(6) 0.01983(14) Uani 1 1 d . . . Cu2 Cu 0.36890(11) -0.01770(3) 0.83200(12) 0.0235(2) Uani 1 1 d . . . Cu1 Cu -0.39457(11) 0.00638(3) 0.66399(12) 0.0222(2) Uani 1 1 d . . . C5 C -0.1943(8) -0.0665(2) 0.8743(8) 0.0144(15) Uani 1 1 d . . . H5 H -0.2965 -0.0630 0.8589 0.017 Uiso 1 1 calc R . . N1 N -0.1694(7) -0.0022(2) 0.7262(8) 0.0172(14) Uiso 1 1 d . . . N2 N 0.1423(7) -0.0113(2) 0.7897(8) 0.0187(14) Uiso 1 1 d . . . C102 C -0.4964(17) -0.1986(5) 1.4821(18) 0.084(5) Uani 1 1 d . . . H10A H -0.3918 -0.2031 1.5120 0.127 Uiso 1 1 calc R . . H10B H -0.5488 -0.2196 1.5335 0.127 Uiso 1 1 calc R . . H10C H -0.5214 -0.1712 1.5179 0.127 Uiso 1 1 calc R . . C20 C 0.1065(12) -0.1428(3) 1.3908(10) 0.033(2) Uani 1 1 d . . . H20 H 0.2084 -0.1463 1.4023 0.039 Uiso 1 1 calc R . . C1 C -0.0781(10) 0.0260(3) 0.6782(9) 0.0228(18) Uani 1 1 d . . . H1 H -0.1183 0.0495 0.6197 0.027 Uiso 1 1 calc R . . C3 C -0.1043(9) -0.0363(2) 0.8123(9) 0.0153(16) Uani 1 1 d . . . C4 C 0.0518(8) -0.0413(2) 0.8384(9) 0.0177(16) Uani 1 1 d . . . C17 C -0.1322(10) -0.1370(2) 1.2159(9) 0.0214(17) Uani 1 1 d . . . C9 C -0.2057(9) -0.1361(2) 1.0376(9) 0.0165(16) Uani 1 1 d . . . H9 H -0.3133 -0.1326 1.0242 0.020 Uiso 1 1 calc R . . C8 C 0.0265(9) -0.1068(2) 0.9799(9) 0.0182(16) Uani 1 1 d . . . N101 N -0.5679(17) -0.2032(6) 1.1673(18) 0.121(7) Uani 1 1 d . . . C12 C -0.0052(9) -0.1814(2) 0.9778(9) 0.0199(17) Uani 1 1 d . . . C101 C -0.5374(17) -0.2016(5) 1.305(2) 0.081(5) Uani 1 1 d . . . C10 C 0.0794(9) -0.1463(2) 1.0735(10) 0.0206(17) Uani 1 1 d . . . H10 H 0.1870 -0.1500 1.0882 0.025 Uiso 1 1 calc R . . C15 C -0.1909(14) -0.2411(3) 0.8097(12) 0.043(3) Uani 1 1 d . . . H15 H -0.2527 -0.2612 0.7525 0.052 Uiso 1 1 calc R . . C2 C 0.0758(9) 0.0219(3) 0.7119(9) 0.0199(17) Uani 1 1 d . . . H2 H 0.1340 0.0433 0.6786 0.024 Uiso 1 1 calc R . . C14 C 0.0541(11) -0.2162(3) 0.9127(11) 0.031(2) Uani 1 1 d . . . H14 H 0.1562 -0.2197 0.9257 0.037 Uiso 1 1 calc R . . C11 C -0.1591(10) -0.1767(2) 0.9589(9) 0.0229(19) Uani 1 1 d . . . C22 C 0.0383(13) -0.1384(3) 1.5273(11) 0.043(3) Uani 1 1 d . . . H22 H 0.0950 -0.1382 1.6318 0.052 Uiso 1 1 calc R . . C19 C -0.2012(12) -0.1331(3) 1.3539(11) 0.031(2) Uani 1 1 d . . . H19 H -0.3032 -0.1296 1.3421 0.037 Uiso 1 1 calc R . . C7 C -0.1297(8) -0.1011(2) 0.9575(9) 0.0156(16) Uani 1 1 d . . . C13 C -0.2546(12) -0.2056(3) 0.8766(11) 0.032(2) Uani 1 1 d . . . H13 H -0.3566 -0.2022 0.8651 0.039 Uiso 1 1 calc R . . C18 C 0.0200(10) -0.1418(2) 1.2361(10) 0.0229(18) Uani 1 1 d . . . C6 C 0.1138(9) -0.0781(3) 0.9200(10) 0.0229(18) Uani 1 1 d . . . H6 H 0.2153 -0.0826 0.9326 0.027 Uiso 1 1 calc R . . C16 C -0.0395(14) -0.2463(3) 0.8274(12) 0.044(3) Uani 1 1 d . . . H16 H -0.0001 -0.2698 0.7827 0.053 Uiso 1 1 calc R . . C21 C -0.1153(14) -0.1343(3) 1.5094(11) 0.043(3) Uani 1 1 d . . . H21 H -0.1606 -0.1325 1.6022 0.051 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I2 0.0181(3) 0.0198(3) 0.0160(3) 0.00051(18) 0.00416(18) -0.0002(2) I1 0.0237(3) 0.0197(3) 0.0155(3) 0.00191(18) 0.00127(19) -0.0008(2) Cu2 0.0180(5) 0.0245(6) 0.0285(6) -0.0014(4) 0.0055(4) -0.0036(4) Cu1 0.0210(6) 0.0204(5) 0.0260(6) 0.0045(4) 0.0064(4) 0.0032(4) C5 0.011(4) 0.021(4) 0.011(4) -0.003(3) 0.003(3) 0.001(3) C102 0.071(11) 0.086(12) 0.090(12) 0.018(9) -0.004(8) 0.012(9) C20 0.045(6) 0.029(5) 0.018(5) 0.001(3) -0.011(4) -0.003(4) C1 0.032(5) 0.019(4) 0.017(4) 0.000(3) 0.003(3) 0.001(4) C3 0.022(4) 0.010(4) 0.014(4) -0.003(3) 0.004(3) 0.005(3) C4 0.012(4) 0.018(4) 0.023(4) -0.002(3) 0.003(3) -0.007(3) C17 0.032(5) 0.012(4) 0.020(4) 0.006(3) 0.002(3) 0.003(3) C9 0.020(4) 0.006(4) 0.023(4) 0.001(3) 0.003(3) 0.004(3) C8 0.020(4) 0.016(4) 0.016(4) -0.004(3) -0.003(3) -0.002(3) N101 0.101(12) 0.168(17) 0.078(10) -0.040(10) -0.030(8) 0.066(11) C12 0.027(5) 0.013(4) 0.019(4) 0.001(3) 0.002(3) -0.001(3) C101 0.061(10) 0.097(12) 0.077(11) -0.032(9) -0.011(8) 0.031(8) C10 0.021(5) 0.014(4) 0.026(5) -0.001(3) 0.001(3) 0.002(3) C15 0.070(8) 0.023(5) 0.031(6) -0.009(4) -0.007(5) -0.013(5) C2 0.024(4) 0.021(4) 0.016(4) 0.003(3) 0.009(3) -0.001(3) C14 0.041(6) 0.023(5) 0.027(5) 0.004(4) 0.006(4) 0.009(4) C11 0.038(5) 0.010(4) 0.017(4) 0.005(3) -0.005(3) -0.004(4) C22 0.075(9) 0.030(5) 0.015(5) -0.002(4) -0.017(5) 0.008(5) C19 0.052(6) 0.014(4) 0.029(5) 0.009(3) 0.011(4) 0.004(4) C7 0.016(4) 0.014(4) 0.016(4) -0.004(3) 0.000(3) -0.003(3) C13 0.045(6) 0.024(5) 0.026(5) 0.000(4) -0.001(4) -0.011(4) C18 0.037(5) 0.009(4) 0.020(4) 0.002(3) -0.002(3) -0.001(3) C6 0.016(4) 0.028(5) 0.023(4) 0.001(3) -0.004(3) -0.001(3) C16 0.070(9) 0.027(5) 0.034(6) -0.010(4) 0.005(5) 0.008(5) C21 0.085(9) 0.028(5) 0.017(5) 0.002(4) 0.015(5) 0.010(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I2 Cu2 2.6265(12) . ? I2 Cu1 2.6472(11) 1_655 ? I2 Cu2 2.7379(12) 3_657 ? I1 Cu2 2.6176(12) 1_455 ? I1 Cu1 2.6642(12) . ? I1 Cu1 2.6999(11) 3_456 ? Cu2 N2 2.057(7) . ? Cu2 I1 2.6176(12) 1_655 ? Cu2 I2 2.7379(12) 3_657 ? Cu2 Cu1 2.8590(14) 1_655 ? Cu1 N1 2.060(6) . ? Cu1 I2 2.6472(11) 1_455 ? Cu1 I1 2.6999(11) 3_456 ? Cu1 Cu2 2.8590(14) 1_455 ? C5 C7 1.376(10) . ? C5 C3 1.414(11) . ? C5 H5 0.9300 . ? N1 C1 1.330(10) . ? N1 C3 1.377(9) . ? N2 C2 1.330(10) . ? N2 C4 1.365(10) . ? C102 C101 1.45(2) . ? C102 H10A 0.9600 . ? C102 H10B 0.9600 . ? C102 H10C 0.9600 . ? C20 C22 1.380(14) . ? C20 C18 1.388(11) . ? C20 H20 0.9300 . ? C1 C2 1.397(12) . ? C1 H1 0.9300 . ? C3 C4 1.419(11) . ? C4 C6 1.420(11) . ? C17 C18 1.385(12) . ? C17 C19 1.394(12) . ? C17 C9 1.514(11) . ? C9 C7 1.519(10) . ? C9 C11 1.536(11) . ? C9 H9 0.9800 . ? C8 C6 1.358(11) . ? C8 C7 1.424(11) . ? C8 C10 1.509(11) . ? N101 C101 1.127(18) . ? C12 C14 1.380(12) . ? C12 C11 1.400(12) . ? C12 C10 1.506(11) . ? C10 C18 1.533(11) . ? C10 H10 0.9800 . ? C15 C16 1.380(16) . ? C15 C13 1.420(14) . ? C15 H15 0.9300 . ? C2 H2 0.9300 . ? C14 C16 1.394(14) . ? C14 H14 0.9300 . ? C11 C13 1.369(12) . ? C22 C21 1.397(16) . ? C22 H22 0.9300 . ? C19 C21 1.391(13) . ? C19 H19 0.9300 . ? C13 H13 0.9300 . ? C6 H6 0.9300 . ? C16 H16 0.9300 . ? C21 H21 0.9300 . ? _cod_database_code 4300749